Chemistry

#计算机科学#Message Passing Neural Networks for Molecule Property Prediction

A library of free open source icons for science illustrations in biology and chemistry

A curated list of Python packages related to chemistry

Open Babel is a chemical toolbox designed to speak the many languages of chemical data.

#数据仓库#Therapeutics Commons (TDC): Multimodal Foundation for Therapeutic Science

Open-Source Quantum Chemistry – an electronic structure package in C++ driven by Python

#Awesome#A curated list of Cheminformatics libraries and software.

#计算机科学#A PyTorch and TorchDrug based deep learning library for drug pair scoring. (KDD 2022)

Thermodynamics and Phase Equilibrium component of Chemical Engineering Design Library (ChEDL)

#计算机科学#Chainer Chemistry: A Library for Deep Learning in Biology and Chemistry

#计算机科学#Deep learning for molecules and materials book

Web-based molecule sketcher

⚗ A package useful for chemistry written in Python

#计算机科学#AI molecular design tool for de novo design, scaffold hopping, R-group replacement, linker design and molecule optimization.

NWChem: Open Source High-Performance Computational Chemistry

Avogadro libraries provide 3D rendering, visualization, analysis and data processing useful in computational chemistry, molecular modeling, bioinformatics, materials science, and related areas.

The Chemistry Development Kit

A small, highly performant JavaScript component for parsing and drawing SMILES strings. Released under the MIT license.

Python version of the amazing Reaction Mechanism Generator (RMG).

#Awesome#Curated list of known efforts in materials informatics, i.e. in modern materials science